Spectroscopy — Discovery of Dual Ion-Electron Conductivity of Metal-Organic Frameworks via Machine Learning-Guided Experimentation

6 measurement groups · 12 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

MOF 1 as-synthesised crystals/pellet · Pellet

ASD Quality Spec Pro UV-vis, 350-2500 nm; Eg extrapolated from (F(R) hv)^2 versus hv.

Context: pristine framework
Measurement source: 1148 · 4.2.2 Optical and Electrical Properties · Figure 5a

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MOF 1 optical band gap	1.4 eV	—	—	Text Rounded Reported	1148 · 4.2.2 Optical and Electrical Properties · Figure 5a

MOF 1 as-synthesised crystals/pellet · Pellet

ThermoFisher Nicolet FTIR, 4000-400 cm-1.

Context: pristine framework
Measurement source: 1148 · 4.2.1 Structural and Compositional Characterization · Figure S6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
FTIR C=O and N-H bands vanish on MOF formation	C=O 1680 cm-1 and N-H 3270 cm-1 vanish	—	—	Text Exact Reported	1148 · 4.2.1 Structural and Compositional Characterization · Figure S6

MOF 1 as-synthesised crystals/pellet · Pellet

Binding energies calibrated to C 1s at 285.0 eV; Shirley background and mixed Gaussian-Lorentzian line shapes.

Context: pristine framework
Measurement source: 1148 · 4.2.1 Structural and Compositional Characterization · Figures S7-S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MOF 1 Cu(0) deconvolution area	54.12 %Area	—	—	Visual Estimate Approximate	S10-S11 · FTIR and XPS of 1 and 2 · Figures S7-S8
MOF 1 XPS Cu(0) 2p3/2 peak	932.88 eV	—	—	Text Exact Reported	1148 · 4.2.1 Structural and Compositional Characterization · Figure S8
MOF 1 XPS Cu atomic percent	8.65 at%	—	—	Visual Estimate Approximate	S10-S11 · FTIR and XPS of 1 and 2 · Figures S7-S8
MOF 1 Cu(II) deconvolution area	45.88 %Area	—	—	Visual Estimate Approximate	S10-S11 · FTIR and XPS of 1 and 2 · Figures S7-S8

MOF 2 as-synthesised crystals/pellet · Pellet

ASD Quality Spec Pro UV-vis, 350-2500 nm; Eg extrapolated from (F(R) hv)^2 versus hv.

Context: pristine framework
Measurement source: 1148 · 4.2.2 Optical and Electrical Properties · Figure 5a

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MOF 2 optical band gap	1.38 eV	—	—	Text Exact Reported	1148 · 4.2.2 Optical and Electrical Properties · Figure 5a

MOF 2 as-synthesised crystals/pellet · Pellet

ThermoFisher Nicolet FTIR, 4000-400 cm-1.

Context: pristine framework
Measurement source: 1148 · 4.2.1 Structural and Compositional Characterization · Figure S6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
FTIR C-O and C-N aromatic stretching bands	1050 and 1280 cm-1	—	—	Text Exact Reported	1148 · 4.2.1 Structural and Compositional Characterization · Figure S6

MOF 2 as-synthesised crystals/pellet · Pellet

Binding energies calibrated to C 1s at 285.0 eV; Shirley background and mixed Gaussian-Lorentzian line shapes.

Context: pristine framework
Measurement source: 1148 · 4.2.1 Structural and Compositional Characterization · Figures S7-S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MOF 2 Cu(0) deconvolution area	10.41 %Area	—	—	Visual Estimate Approximate	S10-S11 · FTIR and XPS of 1 and 2 · Figures S7-S8
MOF 2 XPS Cu(0) 2p3/2 peak	932.70 eV	—	—	Text Exact Reported	1148 · 4.2.1 Structural and Compositional Characterization · Figure S8
MOF 2 XPS Cu atomic percent	7.76 at%	—	—	Visual Estimate Approximate	S10-S11 · FTIR and XPS of 1 and 2 · Figures S7-S8
MOF 2 Cu(II) deconvolution area	89.59 %Area	—	—	Visual Estimate Approximate	S10-S11 · FTIR and XPS of 1 and 2 · Figures S7-S8